LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.851 2.851 2.851 Created orthogonal box = (0 -40.1199 0) to (9.45569 40.1199 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.29804 4.86268 4.03192 Created 134 atoms create_atoms CPU = 0.000276089 secs 134 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.29804 4.86268 4.03192 Created 134 atoms create_atoms CPU = 0.000130892 secs 134 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 3 25 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 4 atoms, new total = 264 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 3 25 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1088.0172 0 -1088.0172 71327.252 16 0 -1124.935 0 -1124.935 5689.853 Loop time of 0.0933831 on 1 procs for 16 steps with 264 atoms 107.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1088.01720897 -1124.93427616 -1124.93500839 Force two-norm initial, final = 110.774 0.0775295 Force max component initial, final = 28.3782 0.0184994 Final line search alpha, max atom move = 1 0.0184994 Iterations, force evaluations = 16 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092556 | 0.092556 | 0.092556 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003033 | | | 0.32 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2628 ave 2628 max 2628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29280 ave 29280 max 29280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29280 Ave neighs/atom = 110.909 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16 0 -1124.935 0 -1124.935 5689.853 3059.1127 18 0 -1124.9379 0 -1124.9379 3993.6066 3062.2236 Loop time of 0.015837 on 1 procs for 2 steps with 264 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1124.93500839 -1124.93766835 -1124.93792727 Force two-norm initial, final = 6.2468 0.0783819 Force max component initial, final = 5.7437 0.0180216 Final line search alpha, max atom move = 0.000931386 1.67851e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015526 | 0.015526 | 0.015526 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002327 | | | 1.47 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2640 ave 2640 max 2640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28976 ave 28976 max 28976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28976 Ave neighs/atom = 109.758 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 3 25 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.56 | 9.56 | 9.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1124.9379 0 -1124.9379 3993.6066 Loop time of 2.14577e-06 on 1 procs for 0 steps with 264 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2640 ave 2640 max 2640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28976 ave 28976 max 28976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28976 Ave neighs/atom = 109.758 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.56 | 9.56 | 9.56 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -1124.9379 -1124.9379 9.4556731 80.239894 4.0360274 3993.6066 3993.6066 -1.3249726 11984.881 -2.7359034 2.3492074 181.06481 Loop time of 9.53674e-07 on 1 procs for 0 steps with 264 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2640 ave 2640 max 2640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28976 ave 28976 max 28976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28976 Ave neighs/atom = 109.758 Neighbor list builds = 0 Dangerous builds = 0 264 -1124.9379272656 eV 2.34920744468726 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00